ergo
densitymanager.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #include "basisinfo.h"
39 
40 /*
41 get_no_of_primitives_for_density is a helper function for
42 get_density. Call get_no_of_primitives_for_density to find out
43 how long the result list needs to be.
44 A negative return value indicates failure.
45 */
47  const ergo_real *dmat,
48  const BasisInfoStruct & basisInfo);
49 
50 /*
51 get_density creates the list resultRho using information from
52 basisInfo and dmat, using given threshold.
53 A negative return value indicates failure.
54 */
55 int get_density(const BasisInfoStruct & basisInfo,
56  const ergo_real* dmat, /* density matrix */
57  ergo_real cutoff, /* threshold */
58  int maxCountRho, /* maxcount for result list */
59  DistributionSpecStruct* resultRho);
60 
63  ergo_real mid_x,
64  ergo_real mid_y,
65  ergo_real mid_z,
66  ergo_real box_width);
67 
70  ergo_real* minVect,
71  ergo_real* maxVect,
72  std::vector<int> monomialIntsAdd = std::vector<int>(3, 0));
73 
template_blas_pow
Treal template_blas_pow(Treal x, Treal y)
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
BasisInfoStruct::noOfBasisFuncs
int noOfBasisFuncs
Definition: basisinfo.h:120
pi.h
Constants for the number pi and some related numbers like sqrt(pi).
MAX_DISTR_IN_TEMP_LIST
#define MAX_DISTR_IN_TEMP_LIST
DistributionSpecStruct
Definition: basisinfo.h:50
do_merge_sort_distrs
static int do_merge_sort_distrs(int n, DistributionSpecStruct *list, DistributionSpecStruct *workList)
Definition: densitymanager.cc:217
memorymanag.h
Memory allocation/deallocation routines.
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
EXPONENT_DIFF_LIMIT
#define EXPONENT_DIFF_LIMIT
Definition: densitymanager.cc:49
DistributionSpecStruct::centerCoords
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
ergo_real
double ergo_real
Definition: realtype.h:69
integrate_density_in_box_2
ergo_real integrate_density_in_box_2(int nPrims, DistributionSpecStruct *rho, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd)
Definition: densitymanager.cc:140
integrate_density_in_box
ergo_real integrate_density_in_box(int nPrims, DistributionSpecStruct *rho, ergo_real mid_x, ergo_real mid_y, ergo_real mid_z, ergo_real box_width)
Definition: densitymanager.cc:115
template_blas_exp
Treal template_blas_exp(Treal x)
compute_integral_over_box
static ergo_real compute_integral_over_box(DistributionSpecStruct *distr, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd=std::vector< int >(3, 0))
Definition: densitymanager.cc:89
ergo_malloc
void * ergo_malloc(size_t noOfBytes)
Definition: memorymanag.cc:49
template_blas_common.h
integrals_general.h
General functionality related to computation of integrals involving Gaussian basis functions.
BasisInfoStruct
Definition: basisinfo.h:112
get_product_simple_primitives
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
template_blas_fabs
Treal template_blas_fabs(Treal x)
get_no_of_primitives_for_density
int get_no_of_primitives_for_density(ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
Definition: densitymanager.cc:157
pi
#define pi
Definition: pi.h:57
integrate_density_in_box
ergo_real integrate_density_in_box(int nPrims, DistributionSpecStruct *rho, ergo_real mid_x, ergo_real mid_y, ergo_real mid_z, ergo_real box_width)
Definition: densitymanager.cc:115
integrate_density_in_box_2
ergo_real integrate_density_in_box_2(int nPrims, DistributionSpecStruct *rho, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd=std::vector< int >(3, 0))
Definition: densitymanager.cc:140
template_blas_erf
Treal template_blas_erf(Treal x)
get_density
int get_density(const BasisInfoStruct &basisInfo, const ergo_real *dmat, ergo_real cutoff, int maxCountRho, DistributionSpecStruct *resultRho)
Definition: densitymanager.cc:335
densitymanager.h
Functionality for working with the electron density as a function of space, for a given basis set and...
LOG_AREA_MAIN
#define LOG_AREA_MAIN
Definition: output.h:57
basisinfo.h
Code for setting up basis functions starting from shells.
DISTR_CENTER_DIST_LIMIT
#define DISTR_CENTER_DIST_LIMIT
Definition: densitymanager.cc:50
DistributionSpecStruct::monomialInts
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
get_no_of_primitives_for_density
int get_no_of_primitives_for_density(ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
Definition: densitymanager.cc:157
DistributionSpecStruct::coeff
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
get_density
int get_density(const BasisInfoStruct &basisInfo, const ergo_real *dmat, ergo_real cutoff, int maxCountRho, DistributionSpecStruct *resultRho)
Definition: densitymanager.cc:335
ergo_free
void ergo_free(void *p)
Definition: memorymanag.cc:68
compute_1d_gaussian_integral_recursive
static ergo_real compute_1d_gaussian_integral_recursive(ergo_real a, ergo_real b, int n, ergo_real alpha)
Definition: densitymanager.cc:54
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
DistributionSpecStruct::exponent
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
output.h
Functionality for writing output messages to a text file.